./iterations/neb0_image09_iter37.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849554463913 0.30800207985 0.0625028445663} Si1 1 0.0 1
14 {} {0.850201239979 0.385327196982 0.444315528652} Si2 2 0.0 1
14 {} {0.0995093395397 0.307672153649 0.192489871978} Si3 3 0.0 1
14 {} {0.0996064075689 0.383628013396 0.317703249091} Si4 4 0.0 1
14 {} {0.859975951086 0.542869796541 0.439739422709} Si5 5 0.0 1
14 {} {0.10367578279 0.537826916094 0.30501051606} Si6 6 0.0 1
14 {} {0.847505795933 0.459075649023 0.0665787791867} Si7 7 0.0 1
14 {} {0.845909081503 0.230029131407 0.442229294842} Si8 8 0.0 1
14 {} {0.0994065324765 0.458697219301 0.19237021434} Si9 9 0.0 1
14 {} {0.0956592907817 0.229234425734 0.313629844985} Si10 10 0.0 1
8 {} {0.335827444156 0.592504692585 0.523055847879} O1 11 0.0 1
14 {} {0.350047833548 0.6593381449 0.518045457073} Si11 12 0.0 1
8 {} {0.113119270244 0.58948349326 0.208414349857} O2 13 0.0 1
1 {} {0.0129318884287 0.594380080578 0.148997847623} H1 14 0.0 1
8 {} {0.334859305567 0.17811482913 0.540302376317} O3 15 0.0 1
1 {} {0.933746617344 0.175334876979 0.600980848458} H2 16 0.0 1
8 {} {0.0845641179599 0.177493594425 0.215913294589} O4 17 0.0 1
1 {} {0.183570390715 0.173936101501 0.155797820493} H3 18 0.0 1
14 {} {0.85015440547 0.308262602626 0.565130688847} Si12 19 0.0 1
14 {} {0.84943637611 0.384701273817 0.938949898306} Si13 20 0.0 1
14 {} {0.0998367104262 0.309625214139 0.694711729446} Si14 21 0.0 1
14 {} {0.100585852561 0.388271156353 0.813168070758} Si15 22 0.0 1
14 {} {0.852492291122 0.537559541988 0.951018513132} Si16 23 0.0 1
14 {} {0.103691371398 0.543041746642 0.820763167808} Si17 24 0.0 1
14 {} {0.851220112094 0.464421355614 0.560079370271} Si18 25 0.0 1
14 {} {0.845956188426 0.229318682214 0.94255466235} Si19 26 0.0 1
14 {} {0.101280791022 0.466638971518 0.690294322374} Si20 27 0.0 1
14 {} {0.0961510551616 0.230521446719 0.814917168869} Si21 28 0.0 1
8 {} {0.363881450461 0.589473651398 0.0467441404474} O5 29 0.0 1
1 {} {0.263551370896 0.59415322733 0.10686415372} H4 30 0.0 1
8 {} {0.109322266356 0.604470957734 0.781091657688} O6 31 0.0 1
1 {} {0.108763664054 0.626215124295 0.703898737292} H5 32 0.0 1
8 {} {0.33485647956 0.177817742361 0.0410585537759} O7 33 0.0 1
1 {} {0.933875058297 0.174130474073 0.100990679452} H6 34 0.0 1
8 {} {0.0849731295085 0.180001396971 0.713826103667} O8 35 0.0 1
1 {} {0.184548454375 0.17610130074 0.65412464675} H7 36 0.0 1
14 {} {0.349608279251 0.30801531125 0.0626129028111} Si22 37 0.0 1
14 {} {0.350144105933 0.384997163424 0.443450295252} Si23 38 0.0 1
14 {} {0.599639722012 0.308222652698 0.192449835027} Si24 39 0.0 1
14 {} {0.600715041711 0.384120665909 0.318151262387} Si25 40 0.0 1
14 {} {0.351868864767 0.541225348591 0.435464958033} Si26 41 0.0 1
14 {} {0.607064092544 0.541965142499 0.311912081136} Si27 42 0.0 1
14 {} {0.35399493352 0.458940071444 0.068994589297} Si28 43 0.0 1
14 {} {0.34550763782 0.229686999888 0.442082232398} Si29 44 0.0 1
14 {} {0.602523448738 0.46115388158 0.199417083718} Si30 45 0.0 1
14 {} {0.595790427723 0.229778367845 0.313869418781} Si31 46 0.0 1
8 {} {0.87434547267 0.591037036306 0.539928619335} O9 47 0.0 1
1 {} {0.951846962174 0.621992089298 0.5331666643} H8 48 0.0 1
8 {} {0.616707121009 0.591475073605 0.209930173694} O10 49 0.0 1
1 {} {0.515094662464 0.595608672619 0.151302427974} H9 50 0.0 1
8 {} {0.834602786053 0.178572436671 0.540738181483} O11 51 0.0 1
1 {} {0.433870021913 0.174729463816 0.600559516015} H10 52 0.0 1
8 {} {0.58503296668 0.178129108379 0.215882760828} O12 53 0.0 1
1 {} {0.684004879682 0.174481509363 0.155755989708} H11 54 0.0 1
14 {} {0.349099149309 0.307948900339 0.564786213952} Si32 55 0.0 1
14 {} {0.351213270872 0.384901150925 0.939738980998} Si33 56 0.0 1
14 {} {0.599465732379 0.308759544518 0.693557787791} Si34 57 0.0 1
14 {} {0.600197679581 0.386881476909 0.812170320893} Si35 58 0.0 1
14 {} {0.354013657261 0.537138550408 0.953515034358} Si36 59 0.0 1
14 {} {0.60099678066 0.541646775172 0.818767328852} Si37 60 0.0 1
14 {} {0.351618385611 0.464012055027 0.560323875548} Si38 61 0.0 1
14 {} {0.346200122265 0.229313741038 0.942687068559} Si39 62 0.0 1
14 {} {0.601516388707 0.465007030094 0.690783657495} Si40 63 0.0 1
14 {} {0.595994133398 0.230023718523 0.814600288291} Si41 64 0.0 1
8 {} {0.861492254113 0.590117294635 0.0438044384494} O13 65 0.0 1
1 {} {0.76295457976 0.594535409716 0.105616805442} H12 66 0.0 1
8 {} {0.596073634193 0.597112303497 0.743694223694} O14 67 0.0 1
14 {} {0.590113186943 0.662788454928 0.744012461614} Si42 68 0.0 1
8 {} {0.834868577258 0.177814301286 0.0408942778937} O15 69 0.0 1
1 {} {0.433853617567 0.17429867399 0.101205963151} H13 70 0.0 1
8 {} {0.58475102122 0.179233325986 0.714270466192} O16 71 0.0 1
1 {} {0.684096509691 0.17566785653 0.654261684056} H14 72 0.0 1
7 {} {0.444324027079 0.688769428186 0.644957101822} N 73 0.0 1
1 {} {0.440358925311 0.752350508258 0.650238714104} H16 74 0.0 1
9 {} {0.787081898984 0.680465385449 0.720452267267} F4 75 0.0 1
9 {} {0.264922990867 0.682129959498 0.392574874855} F5 76 0.0 1
9 {} {0.543886006161 0.679686373949 0.882188856301} F3 77 0.0 1
9 {} {0.140577520149 0.662610443235 0.586346887207} F1 78 0.0 1
9 {} {0.436249984613 0.790918489385 0.660709879767} F2 79 0.0 1
9 {} {0.553513445362 0.65849788996 0.454159223409} F6 80 0.0 1
@end
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PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
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Type string atom
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@data
@end